[6-[5-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate

C62H111N2O30P — CID 158989740

About [6-[5-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate

[6-[5-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate (PubChem CID 158989740) has the molecular formula C62H111N2O30P and a molecular weight of 1395.53 g/mol. Its IUPAC name is [6-[5-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [6-[5-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 158989740
• Molecular Formula: C62H111N2O30P
• Molecular Weight: 1395.53 g/mol
• Exact Mass: 1394.70
• IUPAC Name: [6-[5-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate
• SMILES: COCC1OC(OCCCCC(=O)CCCCCC(=O)CCOCC(C)(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC)C(O)C(O)C2O)COCCC(=O)NCCCNC(=O)CCCCOC2OC(COP(=O)(O)O)C(O)C(O)C2O)C(O)C(O)C1O
• InChI: InChI=1S/C62H111N2O30P/c1-62(38-85-32-24-43(67)19-8-4-6-17-41(65)21-10-13-29-88-59-56(77)53(74)50(71)45(92-59)35-83-2,39-86-33-25-44(68)20-9-5-7-18-42(66)22-11-14-30-89-60-57(78)54(75)51(72)46(93-60)36-84-3)40-87-34-26-49(70)64-28-16-27-63-48(69)23-12-15-31-90-61-58(79)55(76)52(73)47(94-61)37-91-95(80,81)82/h45-47,50-61,71-79H,4-40H2,1-3H3,(H,63,69)(H,64,70)(H2,80,81,82)
• InChIKey: VRZVULNRYBYSNS-UHFFFAOYSA-N
• XLogP: -0.60
• TPSA: 476.84 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 56
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1395.53
LogP ≤ 5	-0.60
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [6-[5-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [6-[5-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate (CID 158989740) is [6-[5-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [6-[5-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [6-[5-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate is COCC1OC(OCCCCC(=O)CCCCCC(=O)CCOCC(C)(COCCC(=O)CCCCCC(=O)CCCCOC2OC(COC)C(O)C(O)C2O)COCCC(=O)NCCCNC(=O)CCCCOC2OC(COP(=O)(O)O)C(O)C(O)C2O)C(O)C(O)C1O.

What is the InChIKey of [6-[5-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

The InChIKey is VRZVULNRYBYSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H111N2O30P/c1-62(38-85-32-24-43(67)19-8-4-6-17-41(65)21-10-13-29-88-59-56(77)53(74)50(71)45(92-59)35-83-2,39-86-33-25-44(68)20-9-5-7-18-42(66)22-11-14-30-89-60-57(78)54(75)51(72)46(93-60)36-84-3)40-87-34-26-49(70)64-28-16-27-63-48(69)23-12-15-31-90-61-58(79)55(76)52(73)47(94-61)37-91-95(80,81)82/h45-47,50-61,71-79H,4-40H2,1-3H3,(H,63,69)(H,64,70)(H2,80,81,82).

What are the key properties of [6-[5-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate?

[6-[5-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate has a molecular weight of 1395.53 g/mol, XLogP of -0.60, 56 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[5-[3-[3-[3-[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]-2-[[3,9-dioxo-13-[3,4,5-trihydroxy-6-(methoxymethyl)oxan-2-yl]oxytridecoxy]methyl]-2-methylpropoxy]propanoylamino]propylamino]-5-oxopentoxy]-3,4,5-trihydroxyoxan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 158989740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).